lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

C12H9BrFLiO4 — CID 58277410

IUPAClithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cc(F)cc(Br)c1.[Li+]
InChIInChI=1S/C12H10BrFO4.Li/c1-2-18-12(17)11(16)6-10(15)7-3-8(13)5-9(14)4-7;/h3-6,15H,2H2,1H3;/q;+1/p-1/b10-6-;
InChIKeyQHUPIWDSLDMBLF-OTUCAILMSA-M
MW323.04 g/mol
LogP-1.57
Rot. Bonds4

About lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 58277410) has the molecular formula C12H9BrFLiO4 and a molecular weight of 323.04 g/mol. Its IUPAC name is lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID58277410
Molecular FormulaC12H9BrFLiO4
Molecular Weight323.04 g/mol
Exact Mass321.98
IUPAC Namelithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cc(F)cc(Br)c1.[Li+]
InChIInChI=1S/C12H10BrFO4.Li/c1-2-18-12(17)11(16)6-10(15)7-3-8(13)5-9(14)4-7;/h3-6,15H,2H2,1H3;/q;+1/p-1/b10-6-;
InChIKeyQHUPIWDSLDMBLF-OTUCAILMSA-M
XLogP-1.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.04
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670992
Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 131735133
lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 67153531
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140671003
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 58277410) is lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1cc(F)cc(Br)c1.[Li+].
What is the InChIKey of lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is QHUPIWDSLDMBLF-OTUCAILMSA-M. The full InChI is InChI=1S/C12H10BrFO4.Li/c1-2-18-12(17)11(16)6-10(15)7-3-8(13)5-9(14)4-7;/h3-6,15H,2H2,1H3;/q;+1/p-1/b10-6-;.
What are the key properties of lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 323.04 g/mol, XLogP of -1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 58277410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).